{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,23]],"date-time":"2025-10-23T16:30:41Z","timestamp":1761237041975},"reference-count":62,"publisher":"American Chemical Society (ACS)","issue":"24","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Organometallics"],"published-print":{"date-parts":[[2003,11,1]]},"DOI":"10.1021\/om034029y","type":"journal-article","created":{"date-parts":[[2003,11,17]],"date-time":"2003-11-17T10:36:22Z","timestamp":1069065382000},"page":"5114-5125","source":"Crossref","is-referenced-by-count":20,"title":["Bonding Geometry of Pyrrolyl in Zirconium Complexes:\u2009 Fluxionality between \u03c3 and \u03c0 Coordination"],"prefix":"10.1021","volume":"22","author":[{"given":"Alberto R.","family":"Dias","sequence":"first","affiliation":[{"name":"Centro de Qu\u00edmica Estrutural, Complexo I, Instituto Superior T\u00e9cnico, Avenida Rovisco Pais 1, 1049-001 Lisbon, Portugal"}]},{"given":"Andr\u00e9 P.","family":"Ferreira","sequence":"additional","affiliation":[{"name":"Centro de Qu\u00edmica Estrutural, Complexo I, Instituto Superior T\u00e9cnico, Avenida Rovisco Pais 1, 1049-001 Lisbon, Portugal"}]},{"given":"Luis F.","family":"Veiros","sequence":"additional","affiliation":[{"name":"Centro de Qu\u00edmica Estrutural, Complexo I, Instituto Superior T\u00e9cnico, Avenida Rovisco Pais 1, 1049-001 Lisbon, Portugal"}]}],"member":"316","published-online":{"date-parts":[[2003,10,29]]},"reference":[{"key":"om034029yb00001\/om034029yb00001_1","unstructured":"Crabtree, R. H.The Organometallic Chemistry of the Transition Metals, 3rd ed.; John Wiley and Sons:\u2009 New York, 2001; p 129."},{"key":"om034029yb00002\/om034029yb00002_1","doi-asserted-by":"crossref","first-page":"255","DOI":"10.1039\/dt9960000255","author":"Bochmann M.","year":"1996","journal-title":"J. Chem. Soc., Dalton Trans."},{"key":"om034029yb00003\/om034029yb00003_1","first-page":"3268","volume":"13","author":"Klapotke T. M.","year":"1994","journal-title":"Organometallics"},{"key":"om034029yb00004\/om034029yb00004_1","unstructured":"Kupt-Maier, P.Complexes in Cancer Chemotherapy; Keppler, B. K., Ed.; VCH:\u2009 New York, 1993; p 259."},{"key":"om034029yb00005\/om034029yb00005_1","doi-asserted-by":"crossref","first-page":"796","DOI":"10.1021\/ic50016a003","volume":"3","author":"King R. B.","year":"1964","journal-title":"Inorg. Chem."},{"key":"om034029yb00006\/om034029yb00006_1","doi-asserted-by":"crossref","first-page":"279","DOI":"10.1016\/0010-8545(87)80007-3","volume":"75","author":"Kershner D. L.","year":"1987","journal-title":"Coord. Chem. Rev."},{"key":"om034029yb00007\/om034029yb00007_1","doi-asserted-by":"crossref","first-page":"891","DOI":"10.1002\/1099-0682(200104)2001:4<891::AID-EJIC891>3.0.CO;2-F","author":"Nief F.","year":"2001","journal-title":"Eur. J. Inorg. Chem."},{"key":"om034029yb00008\/om034029yb00008_1","doi-asserted-by":"crossref","first-page":"380","DOI":"10.1107\/S0108768102003890","volume":"58","author":"Allen F. H.","year":"2002","journal-title":"Acta Crystallogr."},{"key":"om034029yb00009\/om034029yb00009_1","doi-asserted-by":"crossref","first-page":"1055","DOI":"10.1039\/a607246a","author":"Dias A. R.","year":"1997","journal-title":"J. Chem. Soc., Dalton Trans."},{"key":"om034029yb00010\/om034029yb00010_1","doi-asserted-by":"crossref","first-page":"587","DOI":"10.1021\/om011006f","volume":"21","author":"Tanski J. M.","year":"2002","journal-title":"Organometallics"},{"key":"om034029yb00011\/om034029yb00011_1","first-page":"790","author":"Jacony D.","year":"1991","journal-title":"J. Chem. Soc., Chem. Commun."},{"key":"om034029yb00012\/om034029yb00012_1","doi-asserted-by":"crossref","first-page":"11737","DOI":"10.1021\/ja002411l","volume":"122","author":"Hollis T. K.","year":"2000","journal-title":"J. Am. Chem. Soc."},{"key":"om034029yb00013\/om034029yb00013_1","doi-asserted-by":"crossref","first-page":"3453","DOI":"10.1021\/om010256t","volume":"20","author":"Bellemin-Laponnaz S.","year":"2001","journal-title":"Organometallics"},{"key":"om034029yb00014\/om034029yb00014_1","doi-asserted-by":"crossref","first-page":"182","DOI":"10.1135\/cccc19980182","volume":"63","author":"Dias A. R.","year":"1998","journal-title":"Collect. Czech. Chem. Commun."},{"key":"om034029yb00015\/om034029yb00015_1","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1016\/S0022-328X(01)00824-5","volume":"632","author":"Dias A. R.","year":"2001","journal-title":"J. Organomet. Chem."},{"key":"om034029yb00016\/om034029yb00016_1","author":"Ascenso J. R.","journal-title":"Inorg. Chim. Acta, accepted."},{"key":"om034029yb00017\/om034029yb00017_1","volume-title":"Lisbon","author":"Ferreira A. P. Ph.D.","year":"2003"},{"key":"om034029yb00018\/om034029yb00018_1","volume-title":"v. R","author":"Hehre W. J.","year":"1986"},{"key":"om034029yb00019\/om034029yb00019_1","volume-title":"Density Functional Theory of Atoms and Molecules","author":"Parr R. G.","year":"1989"},{"key":"om034029yb00020\/om034029yb00020_1","doi-asserted-by":"crossref","first-page":"1397","DOI":"10.1063\/1.1734456","volume":"39","author":"Hoffmann R.","year":"1963","journal-title":"J. Chem. Phys."},{"key":"om034029yb00021\/om034029yb00021_1","doi-asserted-by":"crossref","first-page":"2179","DOI":"10.1063\/1.1732849","volume":"36","author":"Hoffmann R.","year":"1962","journal-title":"J. Chem. Phys."},{"key":"om034029yb00022\/om034029yb00022_1","volume-title":"Orbital Interactions in Chemistry","author":"Albright T. A.","year":"1985"},{"key":"om034029yb00023\/om034029yb00023_1","doi-asserted-by":"crossref","first-page":"929","DOI":"10.1021\/om00124a022","volume":"4","author":"Faller J. W.","year":"1985","journal-title":"Organometallics"},{"key":"om034029yb00024\/om034029yb00024_1","doi-asserted-by":"crossref","first-page":"5549","DOI":"10.1021\/om000589a","volume":"19","author":"Veiros L. F.","year":"2000","journal-title":"Organometallics"},{"key":"om034029yb00025\/om034029yb00025_1","doi-asserted-by":"crossref","first-page":"403","DOI":"10.1016\/S0022-328X(00)91857-6","volume":"179","author":"In N","year":"1979","journal-title":"J. Organomet. Chem."},{"key":"om034029yb00026\/om034029yb00026_1","doi-asserted-by":"crossref","first-page":"1083","DOI":"10.1016\/0040-4020(68)88057-3","volume":"24","author":"Wiberg K. B.","year":"1968","journal-title":"Tetrahedron"},{"key":"om034029yb00027\/om034029yb00027_1","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1016\/0166-1280(88)80248-3","volume":"169","author":"Carpenter J. E.","year":"1988","journal-title":"J. Mol. Struct. (THEOCHEM)"},{"key":"om034029yb00027\/om034029yb00027_2","volume-title":"University of Wisconsin (Madison WI)","author":"Carpenter J. E. Ph.D.","year":"1987"},{"key":"om034029yb00027\/om034029yb00027_3","doi-asserted-by":"crossref","first-page":"7211","DOI":"10.1021\/ja00544a007","volume":"102","author":"Foster J. P.","year":"1980","journal-title":"J. Am. Chem. Soc."},{"key":"om034029yb00027\/om034029yb00027_4","doi-asserted-by":"crossref","first-page":"4066","DOI":"10.1063\/1.445134","volume":"78","author":"Reed A. E.","year":"1983","journal-title":"J. Chem. Phys."},{"key":"om034029yb00027\/om034029yb00027_5","first-page":"1736","volume":"78","author":"Reed A. E.","year":"1983","journal-title":"J. Chem. Phys."},{"key":"om034029yb00027\/om034029yb00027_6","doi-asserted-by":"crossref","first-page":"735","DOI":"10.1063\/1.449486","volume":"83","author":"Reed A. E.","year":"1985","journal-title":"J. Chem. Phys."},{"key":"om034029yb00027\/om034029yb00027_7","doi-asserted-by":"crossref","first-page":"899","DOI":"10.1021\/cr00088a005","volume":"88","author":"Reed A. E.","year":"1988","journal-title":"Chem. Rev."},{"key":"om034029yb00027\/om034029yb00027_8","doi-asserted-by":"crossref","unstructured":"(h) Weinhold, F.; Carpenter, J. E.The Structure of Small Molecules and Ions; Plenum:\u2009 New York, 1988; p 227.","DOI":"10.1007\/978-1-4684-7424-4_24"},{"key":"om034029yb00028\/om034029yb00028_1","doi-asserted-by":"crossref","first-page":"8251","DOI":"10.1021\/ja00179a005","volume":"112","author":"Wolinski K.","year":"1990","journal-title":"J. Am. Chem. Soc."},{"key":"om034029yb00028\/om034029yb00028_2","doi-asserted-by":"crossref","first-page":"1419","DOI":"10.1080\/00268978000103631","volume":"41","author":"Dodds J. L.","year":"1980","journal-title":"J. Mol. Phys."},{"key":"om034029yb00028\/om034029yb00028_3","doi-asserted-by":"crossref","first-page":"789","DOI":"10.1080\/00268977400100711","volume":"27","author":"Ditchfield R.","year":"1974","journal-title":"Mol. Phys."},{"key":"om034029yb00028\/om034029yb00028_4","doi-asserted-by":"crossref","first-page":"1028","DOI":"10.1103\/PhysRev.126.1028","volume":"126","author":"McWeeny R.","year":"1962","journal-title":"Phys. Rev."},{"key":"om034029yb00028\/om034029yb00028_5","doi-asserted-by":"crossref","first-page":"397","DOI":"10.1051\/jphysrad:01937008010039700","volume":"8","author":"London F.","year":"1937","journal-title":"J. Phys. Radium, Paris"},{"key":"om034029yb00029\/om034029yb00029_1","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1016\/0022-328X(92)80207-E","volume":"440","author":"Kuhn N.","year":"1992","journal-title":"J. Organomet. Chem."},{"key":"om034029yb00030\/om034029yb00030_1","doi-asserted-by":"crossref","first-page":"750","DOI":"10.1021\/om00078a010","volume":"2","author":"Hunter W. E.","year":"1983","journal-title":"Organometallics"},{"key":"om034029yb00031\/om034029yb00031_1","doi-asserted-by":"crossref","first-page":"3520","DOI":"10.1021\/ja000682q","volume":"123","author":"Jezequel M.","year":"2001","journal-title":"J. Am. Chem. Soc."},{"key":"om034029yb00032\/om034029yb00032_1","volume-title":"Gaussian 98, revision A.7","author":"Frisch M. J.","year":"1998"},{"key":"om034029yb00033\/om034029yb00033_1","first-page":"5648","volume":"98","author":"Becke A. D.","year":"1993","journal-title":"Chem. Phys."},{"key":"om034029yb00034\/om034029yb00034_1","doi-asserted-by":"crossref","first-page":"200","DOI":"10.1016\/0009-2614(89)87234-3","volume":"157","author":"Miehlich B.","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"om034029yb00035\/om034029yb00035_1","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee C.","year":"1988","journal-title":"Phys. Rev. B"},{"key":"om034029yb00036\/om034029yb00036_1","unstructured":"(a) Dunning, T. H., Jr.; Hay, P. J.Modern Theoretical Chemistry; Schaefer, H. F., III, Ed.; Plenum:\u2009 New York, 1976; Vol. 3, p 1."},{"key":"om034029yb00036\/om034029yb00036_2","doi-asserted-by":"crossref","first-page":"270","DOI":"10.1063\/1.448799","volume":"82","author":"Hay P. J.","year":"1985","journal-title":"J. Chem. Phys."},{"key":"om034029yb00036\/om034029yb00036_3","doi-asserted-by":"crossref","first-page":"284","DOI":"10.1063\/1.448800","volume":"82","author":"Wadt W. R.","year":"1985","journal-title":"J. Chem. Phys."},{"key":"om034029yb00036\/om034029yb00036_4","first-page":"2299","volume":"82","author":"Hay P. J.","year":"1985","journal-title":"J. Chem. Phys."},{"key":"om034029yb00037\/om034029yb00037_1","doi-asserted-by":"crossref","first-page":"111","DOI":"10.1016\/0009-2614(93)80086-5","volume":"208","author":"Ehlers A. W.","year":"1993","journal-title":"Chem. Phys. Lett."},{"key":"om034029yb00038\/om034029yb00038_1","doi-asserted-by":"crossref","first-page":"724","DOI":"10.1063\/1.1674902","volume":"54","author":"Ditchfield R.","year":"1971","journal-title":"J. Chem. Phys."},{"key":"om034029yb00039\/om034029yb00039_1","doi-asserted-by":"crossref","first-page":"49","DOI":"10.1002\/(SICI)1096-987X(19960115)17:1<49::AID-JCC5>3.0.CO;2-0","volume":"17","author":"Peng C.","year":"1996","journal-title":"J. Comput. Chem."},{"key":"om034029yb00040\/om034029yb00040_1","doi-asserted-by":"crossref","first-page":"5639","DOI":"10.1063\/1.438980","volume":"72","author":"McClean A. D.","year":"1980","journal-title":"J. Chem. Phys."},{"key":"om034029yb00040\/om034029yb00040_2","doi-asserted-by":"crossref","first-page":"650","DOI":"10.1063\/1.438955","volume":"72","author":"Krishnan R.","year":"1980","journal-title":"J. Chem. Phys."},{"key":"om034029yb00040\/om034029yb00040_3","doi-asserted-by":"crossref","first-page":"1033","DOI":"10.1063\/1.1673095","volume":"52","author":"Wachters A. J. H.","year":"1970","journal-title":"J. Chem. Phys."},{"key":"om034029yb00040\/om034029yb00040_4","doi-asserted-by":"crossref","first-page":"4377","DOI":"10.1063\/1.433731","volume":"66","author":"Hay P. J.","year":"1977","journal-title":"J. Chem. Phys."},{"key":"om034029yb00040\/om034029yb00040_5","doi-asserted-by":"crossref","first-page":"1062","DOI":"10.1063\/1.457230","volume":"91","author":"Raghavachari K.","year":"1989","journal-title":"J. Chem. Phys."},{"key":"om034029yb00040\/om034029yb00040_6","first-page":"6104","volume":"103","author":"Binning R. C.","year":"1995","journal-title":"J. Comput. Chem."},{"key":"om034029yb00040\/om034029yb00040_7","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1063\/1.460367","volume":"94","author":"McGrath M. P.","year":"1991","journal-title":"J. Chem. Phys."},{"key":"om034029yb00041\/om034029yb00041_1","doi-asserted-by":"crossref","first-page":"39","DOI":"10.1021\/ed067p399","volume":"67","author":"Mealli C.","year":"1990","journal-title":"J. Chem. Educ."},{"key":"om034029yb00042\/om034029yb00042_1","doi-asserted-by":"crossref","first-page":"3686","DOI":"10.1021\/ja00480a005","volume":"100","author":"Ammeter J. H.","year":"1978","journal-title":"J. Am. Chem. Soc."}],"container-title":["Organometallics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/om034029y","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,9,21]],"date-time":"2021-09-21T21:38:15Z","timestamp":1632260295000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/om034029y"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2003,10,29]]},"references-count":62,"journal-issue":{"issue":"24","published-print":{"date-parts":[[2003,11,1]]}},"alternative-id":["10.1021\/om034029y"],"URL":"https:\/\/doi.org\/10.1021\/om034029y","relation":{},"ISSN":["0276-7333","1520-6041"],"issn-type":[{"value":"0276-7333","type":"print"},{"value":"1520-6041","type":"electronic"}],"subject":[],"published":{"date-parts":[[2003,10,29]]}}}